2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid

C27H23F2NO3 — CID 168854387

IUPAC2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(N(CCO)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2NO3/c1-17-24(23-11-6-20(29)15-26(23)25(17)16-27(32)33)14-18-2-7-21(8-3-18)30(12-13-31)22-9-4-19(28)5-10-22/h2-11,14-15,31H,12-13,16H2,1H3,(H,32,33)/b24-14-
InChIKeyFDXIHSCINNQZPS-OYKKKHCWSA-N
MW447.48 g/mol
LogP5.90
Rot. Bonds7

About 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid

2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid (PubChem CID 168854387) has the molecular formula C27H23F2NO3 and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
PubChem CID168854387
Molecular FormulaC27H23F2NO3
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Name2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(N(CCO)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2NO3/c1-17-24(23-11-6-20(29)15-26(23)25(17)16-27(32)33)14-18-2-7-21(8-3-18)30(12-13-31)22-9-4-19(28)5-10-22/h2-11,14-15,31H,12-13,16H2,1H3,(H,32,33)/b24-14-
InChIKeyFDXIHSCINNQZPS-OYKKKHCWSA-N
XLogP5.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid (CID 168854387) is 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(N(CCO)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The InChIKey is FDXIHSCINNQZPS-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H23F2NO3/c1-17-24(23-11-6-20(29)15-26(23)25(17)16-27(32)33)14-18-2-7-21(8-3-18)30(12-13-31)22-9-4-19(28)5-10-22/h2-11,14-15,31H,12-13,16H2,1H3,(H,32,33)/b24-14-.
What are the key properties of 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid has a molecular weight of 447.48 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 168854387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).